Structure of PDB 4ews Chain A Binding Site BS05

Receptor Information
>4ews Chain A (length=472) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSHEAGIVCRITKPALLVLNHETAKVIQTAFQRASYPDITGEKAMMLLGQ
VKYGLHNIQISHLSIASSQVELVEAKSIDVSIQDVSVVFKGTLKYGYTTA
WWLGIDQSIDFEIDSAIDLQINTQLTADSGRVRTDAPDCYLSFHKLLLHL
QGEREPGWIKQLFTNFISFTLKLVLKGQICKEINVISNIMADFVQTRAAS
ILSDGDIGVDISLTGDPVITASYLESHHKGHFIYKDVSEDLPLPTFSPTL
LGDSRMLYFWFSERVFHSLAKVAFQDGRLMLSLMGDEFKAVLETWGFNTN
QEIFQEVVGGFPSQAQVTVHCLKMPKISCQNKGVVVDSSVMVKFLFPRPD
QQHSVAYTFEEDIVTTVQASYSKKKLFLSLLDFQITPKTVSNLTESSSES
IQSFLQSMITAVGIPEVMSRLEVVFTALMNSKGVSLFDIINPEIITRDGF
LLLQMDFGFPEHLLVDFLQSLS
Ligand information
Ligand ID0RP
InChIInChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1
InChIKeyCMSGWTNRGKRWGS-NQIIRXRSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC[C@@H]1C[C@@H](c2cc(ccc2N1C(=O)OCC)C(F)(F)F)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)OC
CACTVS 3.370CCOC(=O)N1[CH](CC)C[CH](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c3cc(ccc13)C(F)(F)F
CACTVS 3.370CCOC(=O)N1[C@H](CC)C[C@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c3cc(ccc13)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(cc(c1)C(F)(F)F)CN(C(=O)OC)C3c2c(ccc(c2)C(F)(F)F)N(C(=O)OCC)C(C3)CC
OpenEye OEToolkits 1.7.6CCC1CC(c2cc(ccc2N1C(=O)OCC)C(F)(F)F)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)OC
FormulaC26 H25 F9 N2 O4
Nameethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H )-carboxylate;
Torcetrapib
ChEMBLCHEMBL479527
DrugBankDB06281
ZINCZINC000008214714
PDB chain4ews Chain A Residue 507 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4ews Crystal structures of cholesteryl ester transfer protein in complex with inhibitors.
Resolution2.59 Å
Binding residue
(original residue number in PDB)		I11 I15 L129 V136 A195 Q199 A202 I205 I215 P221 L228 S230 H232 F263 F441
Binding residue
(residue number reindexed from 1)		I7 I11 L125 V132 A191 Q195 A198 I201 I211 P217 L224 S226 H228 F259 F437
Annotation score1
Binding affinityBindingDB: IC50=39nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005548 phospholipid transporter activity
GO:0008289 lipid binding
GO:0015485 cholesterol binding
GO:0017129 triglyceride binding
GO:0031210 phosphatidylcholine binding
GO:0120020 cholesterol transfer activity
Biological Process
GO:0006641 triglyceride metabolic process
GO:0006869 lipid transport
GO:0008203 cholesterol metabolic process
GO:0010745 negative regulation of macrophage derived foam cell differentiation
GO:0010874 regulation of cholesterol efflux
GO:0015914 phospholipid transport
GO:0030301 cholesterol transport
GO:0032376 positive regulation of cholesterol transport
GO:0034197 triglyceride transport
GO:0034372 very-low-density lipoprotein particle remodeling
GO:0034374 low-density lipoprotein particle remodeling
GO:0034375 high-density lipoprotein particle remodeling
GO:0042632 cholesterol homeostasis
GO:0043691 reverse cholesterol transport
GO:0046470 phosphatidylcholine metabolic process
GO:0055088 lipid homeostasis
GO:0055091 phospholipid homeostasis
GO:0070328 triglyceride homeostasis
GO:2001140 positive regulation of phospholipid transport
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0031982 vesicle
GO:0034364 high-density lipoprotein particle
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4ews, PDBe:4ews, PDBj:4ews
PDBsum4ews
PubMed22961980
UniProtP11597|CETP_HUMAN Cholesteryl ester transfer protein (Gene Name=CETP)

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